13,15-dibromo-5,11-bis(2-ethylhexyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2(8),3(16),7(15),9(14)-pentaene-4,6,10,12-tetrone

C30H36Br2N2O4 — CID 91150886

IUPAC13,15-dibromo-5,11-bis(2-ethylhexyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2(8),3(16),7(15),9(14)-pentaene-4,6,10,12-tetrone
SMILESCCCCC(CC)Cn1c(=O)c2cc(Br)c(c1=O)c1c3cc(Br)c(c(=O)n(CC(CC)CCCC)c3=O)c21
InChIInChI=1S/C30H36Br2N2O4/c1-5-9-11-17(7-3)15-33-27(35)19-13-21(31)25(29(33)37)24-20-14-22(32)26(23(19)24)30(38)34(28(20)36)16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3
InChIKeyWCHZPMRFBKVKQK-UHFFFAOYSA-N
MW648.44 g/mol
LogP7.02
Rot. Bonds12

About 13,15-dibromo-5,11-bis(2-ethylhexyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2(8),3(16),7(15),9(14)-pentaene-4,6,10,12-tetrone

13,15-dibromo-5,11-bis(2-ethylhexyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2(8),3(16),7(15),9(14)-pentaene-4,6,10,12-tetrone (PubChem CID 91150886) has the molecular formula C30H36Br2N2O4 and a molecular weight of 648.44 g/mol. Its IUPAC name is 13,15-dibromo-5,11-bis(2-ethylhexyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2(8),3(16),7(15),9(14)-pentaene-4,6,10,12-tetrone.

Molecular Properties

Compound Name13,15-dibromo-5,11-bis(2-ethylhexyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2(8),3(16),7(15),9(14)-pentaene-4,6,10,12-tetrone
PubChem CID91150886
Molecular FormulaC30H36Br2N2O4
Molecular Weight648.44 g/mol
Exact Mass646.10
IUPAC Name13,15-dibromo-5,11-bis(2-ethylhexyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2(8),3(16),7(15),9(14)-pentaene-4,6,10,12-tetrone
SMILESCCCCC(CC)Cn1c(=O)c2cc(Br)c(c1=O)c1c3cc(Br)c(c(=O)n(CC(CC)CCCC)c3=O)c21
InChIInChI=1S/C30H36Br2N2O4/c1-5-9-11-17(7-3)15-33-27(35)19-13-21(31)25(29(33)37)24-20-14-22(32)26(23(19)24)30(38)34(28(20)36)16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3
InChIKeyWCHZPMRFBKVKQK-UHFFFAOYSA-N
XLogP7.02
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.44
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13,15-dibromo-5,11-bis(2-ethylhexyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2(8),3(16),7(15),9(14)-pentaene-4,6,10,12-tetrone with MolForge

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Related Compounds

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2,3,9,10-tetrabromo-6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
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6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
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33,34,41,42-tetrabromo-11,18,30,37-tetrakis(2-octyldodecyl)-3,7,11,18,22,26,30,37-octazaundecacyclo[26.10.2.213,16.02,27.04,25.06,23.08,21.09,14.015,20.032,40.035,39]dotetraconta-1,4,6(23),8,13(42),14,16(41),20,24,27,32,34,39-tridecaene-10,12,17,19,29,31,36,38-octone
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Frequently Asked Questions

What is the IUPAC name of 13,15-dibromo-5,11-bis(2-ethylhexyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2(8),3(16),7(15),9(14)-pentaene-4,6,10,12-tetrone?
The IUPAC name of 13,15-dibromo-5,11-bis(2-ethylhexyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2(8),3(16),7(15),9(14)-pentaene-4,6,10,12-tetrone (CID 91150886) is 13,15-dibromo-5,11-bis(2-ethylhexyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2(8),3(16),7(15),9(14)-pentaene-4,6,10,12-tetrone.
What is the SMILES notation for 13,15-dibromo-5,11-bis(2-ethylhexyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2(8),3(16),7(15),9(14)-pentaene-4,6,10,12-tetrone?
The canonical SMILES for 13,15-dibromo-5,11-bis(2-ethylhexyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2(8),3(16),7(15),9(14)-pentaene-4,6,10,12-tetrone is CCCCC(CC)Cn1c(=O)c2cc(Br)c(c1=O)c1c3cc(Br)c(c(=O)n(CC(CC)CCCC)c3=O)c21.
What is the InChIKey of 13,15-dibromo-5,11-bis(2-ethylhexyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2(8),3(16),7(15),9(14)-pentaene-4,6,10,12-tetrone?
The InChIKey is WCHZPMRFBKVKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Br2N2O4/c1-5-9-11-17(7-3)15-33-27(35)19-13-21(31)25(29(33)37)24-20-14-22(32)26(23(19)24)30(38)34(28(20)36)16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3.
What are the key properties of 13,15-dibromo-5,11-bis(2-ethylhexyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2(8),3(16),7(15),9(14)-pentaene-4,6,10,12-tetrone?
13,15-dibromo-5,11-bis(2-ethylhexyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2(8),3(16),7(15),9(14)-pentaene-4,6,10,12-tetrone has a molecular weight of 648.44 g/mol, XLogP of 7.02, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13,15-dibromo-5,11-bis(2-ethylhexyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2(8),3(16),7(15),9(14)-pentaene-4,6,10,12-tetrone is sourced from PubChem (CID 91150886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).